Datasets:

posebusters_docking / 7C0U_FGO /7C0U_input_conf_8.sdf
linbc20's picture
Add batch 5
1437703 verified
7C0U_FGO_B_506
RDKit 3D
71 76 0 0 0 0 0 0 0 0999 V2000
-1.4968 -0.3852 -1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6765 -0.4768 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6667 -0.9537 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 -1.7306 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 -1.9946 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 -1.7409 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7550 -0.2003 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 0.9154 -0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7383 0.9731 -0.6166 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9285 2.0623 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 -3.2829 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 -1.8971 1.0235 P 0 0 1 0 0 0 0 0 0 0 0 0
1.0661 -1.8486 2.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 -0.8467 0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -1.2449 1.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1343 -0.4471 2.4753 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1010 -1.1743 3.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 -1.6269 2.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 0.7890 2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 0.6989 0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2950 1.2325 0.2552 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 1.4441 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4849 1.9017 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7918 2.1849 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8992 2.5826 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7756 1.9658 -1.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 1.4563 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7334 1.1988 -1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 -0.7723 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3268 -0.9722 -1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -1.1318 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 -1.0068 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 2.1530 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 2.3334 -2.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4661 1.4042 -3.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 3.6133 -2.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -1.2645 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -1.1302 0.6434 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 -2.3732 2.4731 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 -0.1691 0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7745 0.5294 0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0549 -0.9502 2.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4539 -2.3531 3.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 -0.3266 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 -0.4745 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -2.3074 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 1.0663 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 1.1548 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 1.8174 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 2.9497 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 -2.5063 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -2.3292 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -0.1654 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4310 -0.4986 4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -2.0444 3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8328 -2.0611 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 1.3265 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0246 1.2210 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 2.0708 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9762 2.1232 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7317 -1.3217 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 -0.3165 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -2.0050 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6743 -0.3834 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 1.9759 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 3.0543 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 1.5324 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 3.8107 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6892 0.0968 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5484 0.8922 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9659 -0.8871 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
3 4 2 0
4 6 1 0
2 8 1 0
8 9 1 0
1 9 1 0
8 10 1 0
11 12 2 0
12 13 1 1
12 14 1 0
15 14 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
21 27 1 0
27 28 2 0
20 29 1 0
15 29 1 0
29 30 1 0
12 31 1 0
1 32 1 0
31 32 1 0
9 33 1 0
10 34 1 0
33 34 1 0
34 35 1 6
34 36 1 0
2 37 1 0
1 37 1 0
2 38 1 0
3 38 1 0
5 38 1 0
4 39 1 0
5 39 2 0
7 40 2 0
3 40 1 0
7 41 1 0
7 42 1 0
6 42 1 0
6 43 2 0
1 44 1 6
2 45 1 6
5 46 1 0
8 47 1 1
9 48 1 1
10 49 1 0
10 50 1 0
13 51 1 0
15 52 1 1
16 53 1 1
17 54 1 0
17 55 1 0
18 56 1 0
20 57 1 6
22 58 1 0
23 59 1 0
26 60 1 0
29 61 1 6
30 62 1 0
32 63 1 0
32 64 1 0
33 65 1 0
33 66 1 0
35 67 1 0
36 68 1 0
41 69 1 0
41 70 1 0
42 71 1 0
M END
$$$$